Chemical Components in the PDB

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J0B : Summary

Code

J0B

One-letter code

X

Molecule name

1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 1-[(3~{R})-3-(4-azanyl-3-iodanyl-pyrazolo[3,4-d]pyrimidin-1-yl)piperidin-1-yl]propan-1-one

Formula

C13 H17 I N6 O

Formal charge

0

Molecular weight

400.218 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CCC(=O)N1CCC[CH](C1)n2nc(I)c3c(N)ncnc23
SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCCC(C1)n2c3c(c(ncn3)N)c(n2)I
Canonical SMILES CACTVS 3.385 CCC(=O)N1CCC[C@H](C1)n2nc(I)c3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 2.0.6 CCC(=O)N1CCC[C@H](C1)n2c3c(c(ncn3)N)c(n2)I

IUPAC InChI

InChI=1S/C13H17IN6O/c1-2-9(21)19-5-3-4-8(6-19)20-13-10(11(14)18-20)12(15)16-7-17-13/h7-8H,2-6H2,1H3,(H2,15,16,17)/t8-/m1/s1

IUPAC InChI key

CBMKHVATJGHRQV-MRVPVSSYSA-N
J0B

wwPDB Information

Atom count

38 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-01-10

Last modified at

2019-05-17

Status

Released

Obsoleted

Not Assigned